3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C37H28N2O2 — CID 90682150

IUPAC3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(-c7ccccc7)cc6)c5c4)cc32)c1
InChIInChI=1S/C37H28N2O2/c40-37(41)34-8-4-5-27(21-34)25-39-20-18-31-14-16-33(23-36(31)39)32-15-13-30-17-19-38(35(30)22-32)24-26-9-11-29(12-10-26)28-6-2-1-3-7-28/h1-23H,24-25H2,(H,40,41)
InChIKeyVWTYGELZJXJVFQ-UHFFFAOYSA-N
MW532.64 g/mol
LogP8.72
Rot. Bonds7

About 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682150) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682150
Molecular FormulaC37H28N2O2
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(-c7ccccc7)cc6)c5c4)cc32)c1
InChIInChI=1S/C37H28N2O2/c40-37(41)34-8-4-5-27(21-34)25-39-20-18-31-14-16-33(23-36(31)39)32-15-13-30-17-19-38(35(30)22-32)24-26-9-11-29(12-10-26)28-6-2-1-3-7-28/h1-23H,24-25H2,(H,40,41)
InChIKeyVWTYGELZJXJVFQ-UHFFFAOYSA-N
XLogP8.72
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682150) is 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(-c7ccccc7)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is VWTYGELZJXJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O2/c40-37(41)34-8-4-5-27(21-34)25-39-20-18-31-14-16-33(23-36(31)39)32-15-13-30-17-19-38(35(30)22-32)24-26-9-11-29(12-10-26)28-6-2-1-3-7-28/h1-23H,24-25H2,(H,40,41).
What are the key properties of 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 532.64 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).